[Pw_forum] Strange integral magnetic moment
胡树军 Shu-jun Hu
hushujun at mail.sdu.edu.cn
Wed Nov 28 04:57:17 CET 2007
Dear all,
When i calculate the doped magnetic semiconductor system Fe_2_In_30_O_47, it was
found that the output total magnetic moment is integral, 8.00 Bohr, like:
******************************
! total energy = -1743.92699154 Ry
Harris-Foulkes estimate = -1743.92699155 Ry
estimated scf accuracy < 0.00000542 Ry
total magnetization = 8.00 Bohr mag/cell
absolute magnetization = 9.21 Bohr mag/cell
******************************
By performing the consequent projwfc.x calculation, we found that the magnetic
moment of Fe ions is not integral, like:
******************************
Atom # 1: total charge = 6.6980, s, p, d, f = 0.4324 0.0000 6.2657
spin up = 5.1402, s, p, d, f = 0.2145 0.0000 4.9258
spin down = 1.5578, s, p, d, f = 0.2179 0.0000 1.3399
polarization = 3.5825, s, p, d, f = -0.0034 0.0000 3.5859
Atom # 27: total charge = 6.7373, s, p, d, f = 0.4393 0.0000 6.2980
spin up = 5.1453, s, p, d, f = 0.2158 0.0000 4.9295
spin down = 1.5920, s, p, d, f = 0.2236 0.0000 1.3685
polarization = 3.5533, s, p, d, f = -0.0078 0.0000 3.5611
******************************
Therefore it can be interpreted that the sum of the moment of all ions is
integral.
However, when we changed the doping site, ex-c functional (PZ to PBE) or chose the
other doping element, the output magnetic is still integral (i.e. total
magnetization = 4.00 Bohr for Co dopants). It's surprising! I don't think it is a
coincidence. It seems that there would be some restricts to force the moment to be
integral. Does anyone know why? Any reply is appreciated.
Shujun
Following is the input file:
**********************input file*******************************
&CONTROL
title = ino ,
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '/home/work/7.05/temp/' ,
pseudo_dir = '/home/work/PSEUDOPOTENTIAL/' ,
prefix = ino ,
nstep = 1000 ,
dt = 10 ,
/
&SYSTEM
ibrav = 1,
celldm(1) = 18.35,
nat = 79,
ntyp = 5,
ecutwfc = 30 ,
nbnd = 205,
occupations = 'tetrahedra' ,
degauss = 0.005 ,
smearing = 'methfessel-paxton' ,
nspin = 2 ,
starting_magnetization(4) = 0.3,
starting_magnetization(5) = 0.3,
/
&ELECTRONS
electron_maxstep = 500,
conv_thr = 1E-5 ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'plain' ,
mixing_beta = 0.3 ,
diagonalization = 'david' ,
diago_thr_init = 1E-3 ,
/
&IONS
ion_dynamics = 'damp' ,
/
&CELL
cell_dynamics = 'damp-pr' ,
/
ATOMIC_SPECIES
O 15.99940 O.pz-rrkjus.UPF
In1 114.8000 In.pz-bhs.UPF
In2 114.8000 In.pz-bhs.UPF
Fe1 55.8470 Fe.pz-nd-rrkjus.UPF
Fe2 55.8470 Fe.pz-nd-rrkjus.UPF
ATOMIC_POSITIONS alat
Fe1 0.250000000 0.250000000 0.250000000
In1 0.250000000 0.750000000 0.750000000
In1 0.750000000 0.750000000 0.250000000
In1 0.750000000 0.250000000 0.750000000
In1 0.750000000 0.750000000 0.750000000
In1 0.750000000 0.250000000 0.250000000
In1 0.250000000 0.250000000 0.750000000
In1 0.250000000 0.750000000 0.250000000
In2 0.962352792 0.000000000 0.250000000
In2 0.537647208 0.000000000 0.750000000
In2 0.250000000 0.962352792 0.000000000
In2 0.750000000 0.537647208 0.000000000
In2 0.000000000 0.250000000 0.962352792
In2 0.000000000 0.750000000 0.537647208
In2 0.037647208 0.000000000 0.750000000
In2 0.462352792 0.000000000 0.250000000
In2 0.750000000 0.037647208 0.000000000
In2 0.250000000 0.462352792 0.000000000
In2 0.000000000 0.750000000 0.037647208
In2 0.000000000 0.250000000 0.462352792
In2 0.462352792 0.500000000 0.750000000
In2 0.037647208 0.500000000 0.250000000
In2 0.750000000 0.462352792 0.500000000
In2 0.250000000 0.037647208 0.500000000
In2 0.500000000 0.750000000 0.462352792
In2 0.500000000 0.250000000 0.037647208
Fe2 0.537647208 0.500000000 0.250000000
In2 0.962352792 0.500000000 0.750000000
In2 0.250000000 0.537647208 0.500000000
In2 0.750000000 0.962352792 0.500000000
In2 0.500000000 0.250000000 0.537647208
In2 0.500000000 0.750000000 0.962352792
O 0.390681098 0.155477591 0.382212636
O 0.109318902 0.844522409 0.882212636
O 0.609318902 0.655477591 0.117787364
O 0.890681098 0.344522409 0.617787364
O 0.882212636 0.109318902 0.844522409
O 0.117787364 0.609318902 0.655477591
O 0.617787364 0.890681098 0.344522409
O 0.155477591 0.382212636 0.390681098
O 0.844522409 0.882212636 0.109318902
O 0.655477591 0.117787364 0.609318902
O 0.344522409 0.617787364 0.890681098
O 0.609318902 0.844522409 0.617787364
O 0.890681098 0.155477591 0.117787364
O 0.390681098 0.344522409 0.882212636
O 0.109318902 0.655477591 0.382212636
O 0.617787364 0.609318902 0.844522409
O 0.117787364 0.890681098 0.155477591
O 0.882212636 0.390681098 0.344522409
O 0.382212636 0.109318902 0.655477591
O 0.844522409 0.617787364 0.609318902
O 0.155477591 0.117787364 0.890681098
O 0.344522409 0.882212636 0.390681098
O 0.655477591 0.382212636 0.109318902
O 0.890681098 0.655477591 0.882212636
O 0.609318902 0.344522409 0.382212636
O 0.109318902 0.155477591 0.617787364
O 0.390681098 0.844522409 0.117787364
O 0.882212636 0.890681098 0.655477591
O 0.382212636 0.609318902 0.344522409
O 0.617787364 0.109318902 0.155477591
O 0.117787364 0.390681098 0.844522409
O 0.655477591 0.882212636 0.890681098
O 0.344522409 0.382212636 0.609318902
O 0.155477591 0.617787364 0.109318902
O 0.844522409 0.117787364 0.390681098
O 0.109318902 0.344522409 0.117787364
O 0.390681098 0.655477591 0.617787364
O 0.890681098 0.844522409 0.382212636
O 0.609318902 0.155477591 0.882212636
O 0.117787364 0.109318902 0.344522409
O 0.617787364 0.390681098 0.655477591
O 0.382212636 0.890681098 0.844522409
O 0.882212636 0.609318902 0.155477591
O 0.344522409 0.117787364 0.109318902
O 0.655477591 0.617787364 0.390681098
O 0.844522409 0.382212636 0.890681098
O 0.155477591 0.882212636 0.609318902
K_POINTS automatic
2 2 2 1 1 1
------------------------------
Shujun Hu e-mail: hushujun at 163.com
Shandong university Phone: +86/0531-88375097
Jinan, Shandong Province, China, 250100
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